Thomas L. Beck, Professor of Chemistry and Physics
Vita revised December, 2013
Departments of Chemistry and Physics
University of Cincinnati
PO Box 210172
Cincinnati, OH 45221-0172
Office: 1301 Crosley
McMicken College of Arts and Sciences
Birthdate: March 11, 1960
Birthplace: Fergus Falls, MN
B. A. (Honors) Magna cum laude. Major: Biology and Physiology; Minor: Chemistry, University of Minnesota, 1982.
Ph.D., Chemical Physics, University of Chicago, 1987.
Los Alamos Postdoctoral Fellow, Los Alamos National Laboratory, 1987-89.
Assistant Professor of Chemistry, University of Cincinnati, Cincinnati, Ohio 1989-1994.
Associate Professor of Chemistry, University of Cincinnati, Cincinnati, Ohio 1994-1997.
Professor of Chemistry, University of Cincinnati, Cincinnati, Ohio 1997-present.
Honors and Awards
Phi Beta Kappa, University of Minnesota, 1982.
Phi Kappa Phi, University of Minnesota, 1982.
Cincinnati Technical Societies Young Scientist of the Year, 1991.
Hans Jaffe Chemistry Faculty Award for Excellence, Department of Chemistry, University of Cincinnati, 1997.
Cincinnati ACS Section Chemist of the Year Award, 2004.
Fellow of the Graduate School, University of Cincinnati, 2007.
American Chemical Society
Monte Carlo methods, path integrals for many-body quantum mechanics, theory of chemical separations, methods for large-scale electronic structure and electrostatic calculations, theory and modeling of biological membrane channel proteins, specific ion effects.
High School Students Supervised
David Fieno (1993-4, national science fair award winner), Ravi Sheth (2009+), Shivam Shah (2010+)
Undergraduate Students Supervised
Emily Cukier (REU, 2002), Sherry Mori (REU, 2003), David Rogers, Elijah Gregory (REU, 2005), Nathaniel Musin (2006), Michael Munchel (2008), Kevin Kerian (REU, 2009), Alexis Miller (capstone 2012-13), Leah Griffin (capstone 2012-13), Emma Mack (capstone 2013-2014)
Graduate Students Supervised
Steven Klatte, Ph.D. (1995), Michael Merrick, Ph.D. (1996), Zhongming Zhang, Ph.D. (1996), Nobunaka Matsuno, Ph.D. (2003), Jason Clohecy, Nimal Wijesekera (2004), Uma Mahankali (2006), Manori Jayasinghe (2007), Roman Petrenko (2010), Philip Durham, David Rogers (2009). (David Rogers was awarded a DOE Computational Sciences Graduate Fellowship in 2006, which will support him through his graduate work. This is a highly prestigious national award.) Hyundeok Song (URC 2009), Ben Heroux (2009-2010), Blake Baird (2009-), Zhihong Chen (2010-), Binh Dinh (2010-), Ayse Arslanargin (2010-), Yu Shi (2011-), Travis Pollard (2012-), August Powers (2013-), Zohre Gorunmez (2013-), Jennifer Hoffman (2013-)
Student Thesis Committees (starting 2006)
Lisa Prevette, Daisy Malloy-Hamburg, Colette Castleberry, Michael Hoops, Jeff Stricker, Xinjuan Zhang, Pooja Shrestha, R. A. A. Upul Ranaweera, Kodali Phanichand, Daoli Zhao, Floyd Stanley, Lisa Meyers, Sam Tonddast-Navaei, Kelly Haines, Li Duan, Andrea Kravats, Leiyuchuan Ding, Nathan Smith, Patrick Malsom (physics), Laura Pinelo, Nicholas Bodmer, Kevin Lavelle, Mahendra Thapa (physics), Abdolreza Javidialesaadi, Nan Jiang, Qi Wang
Postdoctoral Researchers Supervised
Thomas Marchioro (1989-91), Karthik Iyer (1993-5), Anping Liu (1994-6), Jian Wang (1998), Guogang Feng (2002-2006), Zhifeng Kuang (2002-2006), Jian Yin (2002-2005), Dov Bai (2003), Nimal Wijesekera (2004-6), Zhen Zhao (2008+).
Winter Quarter: 382 (undergrad pchem thermo, 40 students), 722 (grad pchem stat mech/thermo, 5 students)
Spring Quarter: 723 (grad pchem kinetics, 5 students)
Fall Semester: 8063 (grad special topics, computational chemistry, 2 students, 1 audit)
Spring Semester 8062 (grad thermo/stat mech/kinetics)
Spring Semester 3021 (undergrad quantum chemistry)
Chair of Physical Chemistry Division, 1997-2003.
Chair of Long-Range Planning Committee, 2005-7.
Organized faculty retreats, Spring 2005-6.
Chair of Physical Chemistry faculty search committee, 2003, 2005.
Board of Directors of the Telluride Science Research Center, 2004-6.
Co-Founder of the Institute of Computational Sciences here at the University of Cincinnati, 2004-.
Chair, Chemistry Awards Committee, 2010-2012
DOE Panel, 2012
Ohio Supercomputer Center Grant-10 hrs.
Petroleum Research Fund Type G, $18,000.
Ohio Supercomputer Center Grant-100 hours CRAY-YMP time.
Ohio Supercomputer Center Grant-500 hours CRAY-YMP time.
URC Research Grant, $5,250.
NSF Condensed Matter Simulations: Tethered Alkane-Solution Interfaces and Quantum Many-Body Systems, $207,000, 1993-6. CHE-9225123.
PRF-AC Theory of Liquid Chromatography, $50,000, 1993-5.
ONR Polymer-Metal Interphases, $15,000, with F. J. Boerio.
UC Research Challenge Grant, $10,000, with F. J. Boerio.
AFOSR Multigrid Method for Large Scale Electronic Structure Calculations, $25,000, 1995-96.
NSF Multigrid Methods for Simulation of Complex Materials, $185,000, 1996-98. CHE-9632309.
Ohio Supercomputer Center. 1500 hours Cray YMP time (Winter, 1996).
Ohio Investment Fund, $1.4 Million. Chaired by F. J. Boerio. Polymers at Interfaces.
NSF, Cincinnati Connections to VBNS and Internet 2, $338,000, with four other PIs, 1997-9.
Sun Chemical, Modeling of Relative Solubilities of Organic Pigment Compounds, donation to the UC Foundation. $18,150, 2000.
DOE subcontract with INEEL, contact Dr. Randall LaViolette, Partitioning Process at Chromatographic Interfaces as a Model for Soil Absorption, $37,520, Feb. 15-Sept. 30, 2001.
NSF, Multiscale Quantum Simulations of Electron Transport in Molecular Devices, $388,928, 2001-4. CHE-0112322.
DOD, Flexible Membranes Exploiting Selective Active Transport: Flexible Membranes for Active Transport of HCl, $860,000 ($5 million total), 2002-7, with 5 other PIs. Army-DAAD19-02-1-0227
NSF MAST Membrane Center, Using Electrical Gradients to Promote Convection in Porous Membrane Supports, with B. Krantz and G. Jarvinen, $35,000, 2003.
DOD/Army, Multiscale Modeling of Ion Channel Conformational Transitions in Selective Membranes, $30,000 (2003).
NSF MAST Membrane Center, Using Electrical Gradients to Promote Convection in Porous Membrane Supports, with B. Krantz and G. Jarvinen, $35,000, 2004.
NSF REU grant co PI. This grant allows undergraduates from around the country to do research in our department each summer. I have mentored several of these students.
DOD/Army, Multiscale Modeling of Complex Systems: Conformational Transitions in Proteins, $150,000 2004-2006, W911NF-04-1-0381. Army-W911NF-04-1-0381.
NSF, CHE-0709560 Modeling specific-ion effects in aqueous solutions and ion channels, $409,000, 2007-10.
NSF, CHE-1011746 Theory and Modeling of Specific Ion Effects in Chemistry and Biology, $420,000 8/1/10-7/31/13, plus an supplement of roughly $8000 to support a high school student performing summer research.
NIH, Computational/Experimental Studies of Chloride Channels/Transporters, (submitted, with Rob Coalson, U Pittsburgh and T.-Y. Chen, UC Davis), $2.5 million (denied).
Ohio Supercomputer Center, Computational Studies of Specific Ion Effects in Water and Ion Channels: Application for an OSC Discovery Account (135,000 RUs)
NSF, Collaborative Research- Charge transfer models for Aqueous Systems, Ions and Ligand Binding, $948,000 requested, with Steve Rick and David Mobley (U New Orleans) and Susan Rempe (Sandia Labs), not awarded.
DOE, Multiscale theory and modeling for bio-inspired carbon-sequestering materials, (pending, 2012) $1086082
NSF, CHE-1266105, Theory and modeling of specific ion solvation in water and non-aqueous solvents with applications to energy storage, 2013-6, $420000
OSC, Yearly Discovery Account award, 225000 RUs, 2014.
Organized European Center for Calculations on Atoms and Molecules (CECAM-Paris) symposium on Simulation of Quantum Impurities, July, 1993.
Midwest Regional ACS Meeting, Spring, 1996. Symposium on Theory and Experiment of Fluid Interfaces.
Midwest Regional ACS Meeting, Spring, 2000. Symposium on Methods and Applications in Electrostatics and Electronic Structure.
CECAM workshop on Real Space methods in Electronic Structure Calculations, June, 2005.
Oesper Symposium, 2005 in honor of Dr. Adrian Parsegian of NIH.
Sanibel Symposium, 2007, organized a session on ion channels.
Telluride Workshop, 2010, Ions in aqueous solutions and molecular biology: theory, simulation, modelling, with Lawrence Pratt and Susan Rempe
Telluride Workshop, 2012, Ions in aqueous solutions and molecular biology: theory, simulation, modelling, with Lawrence Pratt and Susan Rempe
International workshop on Water and Aqueous Solutions, July 2013, Florence, Italy, with Barry Ninham, Adrian Parsegian, and Pierandrea Lo Nostro
Telluride Workshop, 2014, Ions in aqueous solutions and molecular biology: theory, simulation, modelling, with Lawrence Pratt and Susan Rempe.
Presentations since 2006
Invited Seminar, Telluride Science Research Center, Ion Transit and the Mechanism of Antiport Behavior in Bacterial Chloride Channel Homologs. July, 2006.
Invited Seminar, Australian National University, Ion Transit and the Mechanism of Antiport Behavior in Bacterial Chloride Channel Homologs, September, 2006.
Invited Seminar, Department of Mathematics, University of Cincinnati, Computational Methods for Ion Transit through Chloride Channels and Transporter Behavior, December, 2006.
Invited Seminar, Sanibel Symposium on Theoretical/Computational Chemistry, February, 2007.
Invited Seminar, National ACS meeting, Symposium honoring Barry Honig, March, 2007.
Invited Seminar, DoD Workshop on Modern Methods of Computational Chemistry and High-Performance Computing, June, 2007.
Invited Seminar, NSF workshop on nanoelectronics, The Emerging Importance of Real-Space Multiscale Methods for Electronic Structure and Electron Transport, October, 2007.
Invited Seminar, Dept. of Molecular and Cellular Physiology, University of Cincinnati, Ion-transit pathways and gating inbacterial H+/Cl– transporters, February, 2008.
Invited Seminar, International Workshop on Mathematical and Numerical Methods for Free Energy Calculations in Molecular Systems, Banff, Canada, Methods for Quasichemical Calculations of Absolute Hydration Free Energies, June, 2008.
Poster, Amerian Conference on Theoretical Chemistry, Evanston, IL, Methods for Quasichemical Calculations of Absolute Hydration Free Energies, July, 2008.
Invited Seminar, Workshop Honoring Prof. Jimmie Doll, Santa Fe, NM, Modeling molecular and ionic absolute solvation free energies with quasi-chemical theory bounds August, 2008.
Invited Seminar, American Society of Mechanical Engineers conference, Baltimore, Ion transport through membrane channels, October, 2008.
Invited seminar, National APS meeting, Pittsburgh, Ion transit through chloride channels, March, 2009.
Invited seminar, Los Alamos National Laboratory, Molecular dynamics simulations of the structure and thermodynamics of carrier-assisted uranyl ion extraction. June, 2009.
Invited seminar, Telluride workshop on ion channel biophysics, Telluride, CO, Anion free energies in solution and in the chloride channel, August, 2009.
Invited seminar, Telluride workshop epithelial physiology and cell biology, Telluride, CO, Transport through chloride channels and high temperature applications, August, 2009.
Invited seminar, Tulane University, Quasi-Chemical Approach for Anion Hydration, October, 2009.
Invited seminar, Ohio State University, Quasi-Chemical Approach for Anion Hydration, October, 2009.
Invited Seminar, Telluride Workshop on Ions in Aquesou Solutions and Molecular Biology: Theory, Simulation, and Modelling, "Ion Hydration: Thermodynamics, Polarization, and Charge Transfer, July, 2010.
Invited seminar, Pacifichem 2010, Honolulu, Structural and thermodynamic analysis of anion hydration with quasichemical theory, December, 2010
Invited Seminar, Univ of Colorado-Denver, "Ions in water and in membrane channel proteins", March, 2011
Invited Seminar, Purdue Univ, "Ions in water and in membrane channel proteins", March, 2011
Invited Seminar, Univ of Delaware, "Ions in water and in membrane channel proteins", April, 2011
Invited Seminar, Telluride Workshop on Ions and Osmolytes, "A local entropic signature of specific ion hydration", July, 2011
Invited Seminar, National ACS meeting, Denver, CO, "Computer simulation studies of anion hydration free energies and local structure," August, 2011.
Invited Seminar, Pacific NW labs, Richland, WA, "Ion hydration free energies and entropies by energetic partitioning of the potential distribution theorem: application to the interaction of ions with interfaces," October, 2011.
Invited Seminar, Mardi Gras symposium, LSU, "Driving forces for ion interactions with the water liquid-vapor interface: does the water surface potential play a role?", February, 2012
Invited Seminar, National ACS meeting, San Diego, CA, “Ion hydration free energies and entropies by energetic partitioning”, March, 2012.
Invited Seminar, IUPUI Department of Physics, "Specific ion effects near the water surface: does the water surface potential play a role?", April 30, 2012.
Invited Seminar, USC Department of Chemistry, "Specific ion effects near the water surface: does the water surface potential play a role?", April 30, 2012.
Invited Seminar, UC Irvine Department of Chemistry, "Specific ion effects near the water surface: does the water surface potential play a role?", May 1, 2012.
Invited Seminar, Telluride Science Research Center, "What drives ions to or from the water surface?", July, 2012.
Invited Seminar, National ACS meeting, Philadelphia, PA, "Does the water surface potential play a role in ion segregation to the water liquid-vapor interface?", August, 2012.
Invited Seminar, Tulane University, "Length scales and interfacial potentials in ion hydration", April, 2013.
Invited Seminar, PNNL, "Length scales and interfacial potentials in ion hydration", May, 2013.
Invited Seminar, Florence Workshop on Water and Aqueous Solutions, "The influence of water interfacial potentials on ion hydration in the bulk and near interfaces", July, 2013.
Invited Seminar, Telluride Science Research Center, "Temperature dependence of gramicidin channel structure and transport", July, 2013.
Invited Seminar, National ACS meeting, Indianapolis, IN, "Length scales and interfacial potentials in ion hydration, August, 2013.
T. L. Beck, M. E. Paulaitis, and L. R. Pratt, The Potential Distribution Theorem and Models of Molecular Solutions, (Cambridge University Press, Cambridge, 2006).
1. W. E. Farneth and T. L. Beck, Intramolecular Hydrogen Isotope Effects in the Pyrolysis of Diethyl Carbonate–1,1,1,2,2-d5, Intl. J. Chem. Kin., 15, 461-468 (1983).
2. J. Jellinek, T. L. Beck, and R. S. Berry, Solid-Liquid Phase Changes in Simulated Isoenergetic Ar13, J. Chem. Phys., 84, 2783-2794 (1986).
3. T. L. Beck, J. Jellinek, and R. S. Berry, Rare Gas Clusters: Solids, Liquids, Slush, and Magic Numbers, J. Chem. Phys., 87, 545-554 (1987).
4. T. L. Beck and R. S. Berry, Steepest Descent Quenches and the Melting of Microclusters, in The Physics and Chemistry of Small Clusters, eds. P. Jena, B. Rao, and S. Khanna, 213-218 (Plenum, New York, 1987).
5. R. S. Berry, T. L. Beck, H. L. Davis, and J. Jellinek, Melting and Freezing of Microclusters, in The Physics and Chemistry of Small Clusters, eds. P. Jena, B. Rao, and S. Khanna, 185-191 (Plenum, New York, 1987).
6. T. L. Beck, Ph.D. Thesis, Cluster Melting: Structure and Dynamics, Department of Chemistry, University of Chicago, 1-232 (1987).
7. R. S. Berry, T. L. Beck, H. L. Davis, and J. Jellinek, Solid-Liquid Phase Behavior in Microclusters, in Advances in Chemical Physics, Vol. 70, 75-138, Part 2, eds. I. Prigogine and S. A. Rice (Wiley, New York, 1988).
8. T. L. Beck and R. S. Berry, The Interplay of Structure and Dynamics in the Melting of Small Clusters, J. Chem. Phys., 88, 3910-3922 (1988).
9. H. L. Davis, T. L. Beck, P. Braier, and R. S. Berry, Time Scale Considerations in the Characterization of Gelting and Freezing in Micro-clusters, in The Time Domain in Surface and Structural Dynamics, eds. G. J. Long and F. Grandjean, 535-549 (Kluwer Academic, New York, 1988).
10. R. S. Berry, H. L. Davis, and T. L. Beck, Finding Saddles on Multi-dimensional Potential Surfaces, Chem. Phys. Lett., 147, 13-17 (1988).
11. T. L. Beck, D. M. Leitner, and R. S. Berry, Melting and Phase Space Transitions in Small Clusters: Spectral Characteristics, Dimensions, and K- entropy, J. Chem. Phys., 89, 1681-1694 (1988).
12. J. D. Doll, T. L. Beck, and D. L. Freeman, Quantum Monte Carlo Dynamics: The Stationary Phase Monte Carlo Path Integral Calculation of Finite Temperature Time Correlation Functions, J. Chem. Phys., 89, 5753-5763 (1988).
13. T. L. Beck, book review of Advances in Chemical Physics, Vol. 70, Part 1, J. Amer. Chem. Soc., 110, 7266-7267 (1988).
14. T. L. Beck, J. D. Doll, and D. L. Freeman, Locating Stationary Paths in Functional Integrals: An Optimization method Utilizing the Stationary Phase Monte Carlo Sampling Function, J. Chem. Phys., 90, 3181-3191 (1989).
15. T. L. Beck, J. D. Doll, and D. L. Freeman, The Quantum Mechanics of Cluster Melting, J. Chem. Phys., 90, 5651-5656 (1989).
16. J. D. Doll, T. L. Beck, and D. L. Freeman, Classical Monte Carlo Dynamics: A Simulated Annealing Approach to the Construction of Double-ended Classical Trajectories, in the Proceedings of the Sanibel Conference on Quantum Chemistry, Int’l. Journal of Quantum Chemistry Symp., 23, 73-79 (1989).
17. J. D. Doll, T. L. Beck, and D. L. Freeman, Equilibrium and Dynamical Fourier Path Integral Methods, Advances in Chemical Physics, Vol. 78, 61-127, ed. S. A. Rice and I. Prigogine (1990).
18. W. E. Farneth, M. W. Thomsen, and T. L. Beck, Frequency-Dependent Branching Ratio in the Infrared Multiphoton Photochemistry of Diethyl Carbonates, J. Phys. Org. Chem., 3, 567-574 (1990).
19. D. L. Freeman, T. L. Beck, and J. D. Doll, Stationary Phase Monte Carlo Evaluation of Direct Time Finite Temperature Dipole Autocorrelation Functions, in the Proceedings of the Los Alamos Conference on Quantum Simulations of Condensed Matter Phenomena, World Scientific, NY, 58-70, 1990.
20. T. L. Beck and T. L. Marchioro, Dynamics of Diffusion in Small Cluster Systems, J. Chem. Phys., 93, 1347-1357 (1990).
21. T. L. Beck and T. L. Marchioro, Time Scales for the Observation of Diffusion in Very Small Systems, Phys. Rev. A., 42, 5019-5021 (1990).
22. T. L. Marchioro and T. L. Beck, Monte Carlo Evaluation of Real Time Coherent State Path Integrals, J. Chem. Phys., 96, 2966-2977 (1992).
23. T. L. Beck, Quantum Path Integral Extension of Widom's Test Particle Method for Chemical Potentials with Application to Isotope Effects on Hydrogen Solubilities in Model Solids, J. Chem. Phys., 96, 7175-7177 (1992).
24. T. L. Beck, J. R. Walker, and T. L. Marchioro II, From Clusters to Liquids: Diffusion, Stokes-Einstein Behavior, and Solvation in Mixed Molecule-Rare Gas Clusters, The Physics and Chemistry of Finite Systems: From Clusters to Crystals, ed. P. Jena, B. Rao, and S. Khanna, 351-356 (Kluwer, Boston, 1992).
25. S. J. Klatte and T. L. Beck, Molecular Dynamics of Tethered Alkanes: Temperature-Dependent Behavior in a High-Density Chromatographic System, J. Phys. Chem., 97, 5727-5734 (1993).
26. T. L. Beck and T. L. Marchioro II, The Quantum Potential Distribution Theorem, in Path Integrals from meV to MeV: Tutzing 1992, eds. H. Grabert, A. Inomata, L.S. Schulman, and U. Weiss, 238-243 (World Scientific, Singapore, 1993).
27. J. F. Wheeler, T. L. Beck, S. J. Klatte, L. A. Cole, and J. G. Dorsey Phase Transitions of Reversed Phase Stationary Phases: Cause and Effects in the Mechanism of Retention, J. Chromatog., A656, 317-333 (1993).
28. S. J. Klatte, Z. Zhang, and T. L. Beck, Computer Simulation of Chain Molecule-Inorganic Interphases: Chromatographic Stationary Phases and Rigid Rod Self-Assembled Monolayers, Mat. Res. Soc. Symp. Ser., Polymer/Inorganic Interfaces, 304, 141-146 (1993).
29. S. J. Klatte and T. L. Beck, Molecular Dynamics Simulations of Tethered Alkane Chromatographic Stationary Phases, J. Phys. Chem., 99, 16024-16032 (1995).
30. K. A. Iyer, M. Merrick and T. L. Beck , Application of a Distributed Nucleus Approximation in Grid-Based Minimization of the Kohn-Sham Energy Functional, J. Chem. Phys., 103, 227-233 (1995).
31. M. Merrick, K. Iyer and T. L. Beck, Multigrid Method for Electrostatic Computations in Numerical Density Functional Theory, J. Phys. Chem., 99, 12478-12482 (1995).
32. A. Liu and T. L. Beck, Determination of Excess Gibbs Free Energy of Quantum Mixtures by MC Path Integral Simulations, Mol. Phys., 86, 225-233 (1995).
33. T. L. Beck, M. P. Merrick and K. A. Iyer, Multigrid Method for Large Scale Electronic Structure, in Grand Challenges in Computer Simulation, A. Tentner, ed., The Society for Computer Simulation, 1995.
34. J. T. Young, F. J. Boerio, Z. Zhang, and T. L. Beck, Molecular Structure of Monolayers from Thiol-Terminated Polyimide Model Compounds on Gold. I. Raman and Infrared Investigation, Langmuir, 12, 1219-1226 (1996).
35. Z. Zhang, T. L. Beck, J. T. Young, and F. J. Boerio, Molecular Structure of Monolayers from Thiol-Terminated Polyimide Model Compounds on Gold. II: Molecular Dynamics Simulations, Langmuir, 12, 1227-1234 (1996).
36. S. J. Klatte and T. L. Beck, Microscopic Simulation of Solute Transfer in Reversed Phase Liquid Chromatography, J. Phys. Chem., 100, 5931-5934(1996).
37. M. P. Merrick, K. A. Iyer and T. L. Beck, Multigrid Electrostatic Computations in Density Functional Theory, in proceedings of Les Houches Workshop, Quantum Mechanical Simulation Methods for Studying Biological Systems, eds. D. Bicout and M. Field, 285-294 (Springer, New York, 1996).
38. T. L. Beck, comment on Influence of Chain Length and Surface Density on the Conformation and Mobility of n-Alkyl Ligands Chemically Immobilized onto a Silica Surface, Anal. Chem., 68, 1973. (1996).
39. A. Liu and T. L. Beck, Calculation of Thermodynamic Derivatives from NPT Computer Simulation in Combination with the Kirkwood-Buff Theory, Chem. Phys. Lett., 258, 271-275 (1996).
40. A. Liu and T. L. Beck, Prediction of Liquid-Liquid Phase Equilibrium of He + H2 Mixtures by NPT Molecular Dynamics Simulations, J. Chem. Phys., 105, 2424-2428 (1996).
41. A. Liu and T. L. Beck, Methods of Single and Multi Step Particle Switching in Simulations of Mixtures, J. Phys. Chem., 100, 16002-16005 (1996).
42. T. L. Beck, K. A. Iyer, and M. P. Merrick, Multigrid Methods in Density Functional Theory, Intl. J. Quant. Chem., 61, 341-348 (1997).
43. T. L. Beck, Real Space Multigrid Solution of Electrostatics Problems and the Kohn-Sham Equations, Intl. J. of Quant. Chem., 65, 477-486 (1997).
44. A. Liu and T. L. Beck, Vapor-Liquid Equilibria of Binary and Ternary Mixtures Containing Methane, Ethane, and Carbon Dioxide from Gibbs-Ensemble Simulations, J. Phys. Chem. B, 102, 7627-31 (1998).
45. R. Coalson and T. L. Beck, Numerical Methods for Solving Poisson and Poisson-Boltzmann Type Equations, Encyclopedia of Computational Chemistry, ed. P. von Rague Schleyer, v. 3, pp. 2086-2100 (John-Wiley, New York, 1998).
46. T. L. Beck, Multigrid High Order Mesh Refinement Techniques for Composite Grid Electrostatics Calculations, J. Comp. Chem., 20, 1731-9 (1999).
47. T. L. Beck, Multiscale Techniques for Electrostatics and Eigenvalue Problems in Real Space, in Simulation and Theory of Electrostatic Interactions in Solution, ed. G. Hummer and L. R. Pratt (AIP Press, New York, 1999).
48. T. L. Beck and S. J. Klatte, Computer Simulations of Interphases and Solute Transfer in Liquid and Size Exclusion Chromatography, in ACS Symposium Series 748, 67-81, Unified Chromatography, eds. T. Chester and J. Parcher (2000).
49. J. Wang and T. L. Beck, Efficient Real Space Solution of the Kohn-Sham Equations with Multiscale Techniques, J. Chem. Phys., 112, 9223-8 (2000).
50. T. L. Beck, Real Space Mesh Techniques in Density Functional Theory, Rev. Mod. Phys., 72, 1041-1080 (2000).
51. T. L. Beck, Multiscale Methods for Self-Consistent Electronic Structure in Real Space, in Multiscale Computational Methods in Chemistry and Physics, NATO Science Series, v. 177, Computer and Systems Sciences, edited by A. Brandt, J. Bernholc, and K. Binder 2001.
52. N. Wijesekera, G. Feng, and T. L. Beck, Multiscale Algorithms for Eigenvalue Problems, J. of Theor. Comput. Chem., 2, 553-562 (2003).
53. S. Tsonchev, R. D. Coalson, A. Liu, and T. L. Beck, Flexible Polyelectrolyte Simulations at the Poisson-Boltzmann Level: a Comparison of the Kink-Jump and Multigrid Configurational Bias Monte Carlo Methods, J. Chem. Phys., 120, 9817-9821 (2004).
54. J. Yin, Z. Kuang, U. Mahankali, and T. L. Beck, Ion Transit Pathways and Gating in ClC Chloride Channels, Proteins: Struct., Funct., and Bioinform., 57, 414-421 (2004).
55. J. Meija, T. L. Beck, and J. A. Caruso, Interpretation of Alkyl Diselenide and Selenosulfenate Mass Spectra, J. Am. Soc. Mass Spectrom., 15, 1325-1332 (2004).
56. H. S. Ashbaugh, L. R. Pratt, M. E. Paulaitis, J. Clohecy, and T. L. Beck, Deblurred Observation of the Molecular Structure of a Water-Oil Interface, JACS (Communication) 127, 2808-2809 (2005).
57. T. L. Beck, book review of Path Integrals in Quantum Mechanics, Statistics, Polymer Physics, and Financial Markets,(World Scientific, New Jersey, 2004) 3rd edition, by Hagen Kleinert, review for Materials Research Society Bulletin, (November, 2005).
58. T. L. Beck, J. Yin, Z. Kuang, U. Mahankali, and G. Feng, Comment on Ion Transit Pathways and Gating in ClC Chloride Channels, Proteins: Struct., Funct., and Bioinform., 62, 553-554 (2006).
59. G. Feng and T. L. Beck, Nonlinear Multigrid Eigenvalue Solver Utilizing Nonorthogonal Localized Orbitals, Physica Status Solidi B 243, 1054-1062 (2006).
60. G. Feng, N. Wijesekera, and T. L. Beck, Multigrid Simulation Method for Quantum Transport in Molecular Electronic Devices, 2006 6th IEEE Conference on Nanotechnology Proceedings, Library of Congress number 2005937117, ISBN 1-4244-0078-3, IEEE Catalog number 06TH8861C (2006).
61. T. L. Beck, Quantum Contributions to Free Energy Changes in Fluids, in Free energy calculation: Theory and applications in chemistry and biology, edited by A. Pohorille and C. Chipot, (Springer-Verlag, 2007).
62. G. Feng, N. Wijesekera, and T. L. Beck, Real-Space Multigrid Method for Linear-Response Quantum Transport in Molecular Electronic Devices, IEEE Transactions on Nanotechnology 6, 238-244 (2007).
63. N. Wijesekera, G. Feng, and T. L. Beck, Efficient Multiscale Algorithms for Solution of Self-consistent Eigenvalue Problems in Real Space, Phys. Rev. B 75, 115101 (2007).
64. Z. Kuang, U. Mahankali, and T. L. Beck, Proton Pathways and H+/Cl- Stoichiometry in Bacterial Chloride Transporters, Proteins: Structure, Function, and Bioinformatics 68, 26-33 (2007).
65. T. L. Beck, book review, of The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design, edited by C. F. Matta and R. J. Boyd, JACS 129, 13356-13358 (2007).
66. Z. Kuang, A. Liu, and T. L. Beck, TransPath: A Computational Method for Locating Ion Transit Pathways through Membrane Proteins, Proteins: Structure, Function, and Bioinformatics 71, 1349-1359 (2008).
67. D. M. Rogers and T. L. Beck, Modeling molecular and ionic absolute solvation free energies with quasi-chemical theory bounds, J. Chem. Phys. 129, 134505 (2008).
68. T. L. Beck, Real-Space and Multigrid Methods in Chemistry, Reviews in Computational Chemistry Volume 26 (Wiley, New York, 2009).
69. M. Jayasinghe and T. L. Beck, Molecular dynamics simulations of the structure and thermodynamics of carrier-assisted uranyl ion extraction, J. Phys. Chem. B 113, 11662-11671 (2009).
70. R. Petrenko, J. Meller, and T. L. Beck, Entropic Force in Drosophila resilin: molecular dynamics study, BIOCOMP09 proceedings, (2009)
71. D. M. Rogers and T. L. Beck, Quasi-Chemical and Structural Analysis of Polarizable Anion Hydration, J. Chem. Phys. 132, 014505 (2010).
72. Z. Zhao, D. M. Rogers, and T. L. Beck, Polarization and Charge Transfer in the Hydration of Chloride Ions J. Chem. Phys. 132, 014502 (2010).
73. T. Beck and J. Dedrick, Solving the Schrodinger Equation on Real-Space Grids and With Random Walks, in Solving the Schrodinger Equation: Has Everything Been Tried?, Imperial College Press, London, edited by P. Popelier, 2011.
74. T. Beck, Hydration Free Energies by Energetic Partitioning of the Potential Distribution Theorem, J. Stat. Phys. 145, 335-354 (2011).
75. D. Rogers, T. L. Beck, and S .Rempe, An Information Theory Approach to Nonlinear, Nonequilibrium Thermodynamics, J. Stat. Phys. 145, 385-409 (2011).
76. T. Beck, A local entropic signature of specific ion hydration, J. Phys. Chem. B 115, 9776-9781 (2011).
77. A. Arslanargin and T. L. Beck, Free energy partitioning analysis of the driving forces that determine ion density profiles near the water liquid-vapor interface , J. Chem. Phys. 136, 104503 (2012).
78. H. Song and T. L. Beck, Temperature dependence of gramicidin channel structure and transport, J. Phys. Chem. C, 117, 3701-3712, 2013.
79. T. L. Beck, The influence of water interfacial potentials on ion hydration in bulk water and near interfaces, Chem. Phys. Lett. 561-562, 1-13, 2013.
80. Y. Shi and T. L. Beck, Length scales and interfacial potentials in ion hydration, J. Chem. Phys., 139, 044504, 2013.
81. Y. Shi, T. Pollard, and T. L. Beck, Theory and modeling of specific ion hydration, in Aqua Incognita, ed. B. Ninham and P. Lo Nostro, Connor Court Publishing, Ballarat, Australia, 2014 (in press).
82. T. Pollard and T. L. Beck, Quasi-chemical analysis of the cluster-pair approximation for proton thermodynamics, 2014 (submitted, J. Chem. Phys.).
To be submitted
83. T. Pollard, B. Baird, and T. L. Beck, Charge transfer analysis of ion-water dimers, in preparation, 2013.
84. R. Sheth and T. L. Beck, Roles of flexibility and rigidity in thermal adaptation of adenylate kinase, (to be submitted).
85. Z. Chen and T. L. Beck, Free energies of ion binding in the EcCLC chloride transporter, (in preparation).
My family! Jazz and blues bass, Member of the Cincinnati Dancing Pigs Jugband, hiking, backpacking.